3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane

C28H40N+ — CID 155586173

IUPAC3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane
SMILESCc1cc(C2(c3cc(C)c(C)c(C)c3)CC[N+]3(CCCCC3)CC2)cc(C)c1C
InChIInChI=1S/C28H40N/c1-20-16-26(17-21(2)24(20)5)28(27-18-22(3)25(6)23(4)19-27)10-14-29(15-11-28)12-8-7-9-13-29/h16-19H,7-15H2,1-6H3/q+1
InChIKeyACBMWSOMZZYAIC-UHFFFAOYSA-N
MW390.64 g/mol
LogP6.62
Rot. Bonds2

About 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane

3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane (PubChem CID 155586173) has the molecular formula C28H40N+ and a molecular weight of 390.64 g/mol. Its IUPAC name is 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane
PubChem CID155586173
Molecular FormulaC28H40N+
Molecular Weight390.64 g/mol
Exact Mass390.32
IUPAC Name3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane
SMILESCc1cc(C2(c3cc(C)c(C)c(C)c3)CC[N+]3(CCCCC3)CC2)cc(C)c1C
InChIInChI=1S/C28H40N/c1-20-16-26(17-21(2)24(20)5)28(27-18-22(3)25(6)23(4)19-27)10-14-29(15-11-28)12-8-7-9-13-29/h16-19H,7-15H2,1-6H3/q+1
InChIKeyACBMWSOMZZYAIC-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane?
The IUPAC name of 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane (CID 155586173) is 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane.
What is the SMILES notation for 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane?
The canonical SMILES for 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane is Cc1cc(C2(c3cc(C)c(C)c(C)c3)CC[N+]3(CCCCC3)CC2)cc(C)c1C.
What is the InChIKey of 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane?
The InChIKey is ACBMWSOMZZYAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N/c1-20-16-26(17-21(2)24(20)5)28(27-18-22(3)25(6)23(4)19-27)10-14-29(15-11-28)12-8-7-9-13-29/h16-19H,7-15H2,1-6H3/q+1.
What are the key properties of 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane?
3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane has a molecular weight of 390.64 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3,4,5-trimethylphenyl)-6-azoniaspiro[5.5]undecane is sourced from PubChem (CID 155586173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).